5-fluoropyridin-2-yl trifluoromethanesulfonate

• ChemBase ID: 292602
• Molecular Formular: C6H3F4NO3S
• Molecular Mass: 245.1515328
• Monoisotopic Mass: 244.97697684
• SMILES: Fc1cnc(OS(=O)(=O)C(F)(F)F)cc1
• Canonical SMILES: Fc1ccc(nc1)OS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C6H3F4NO3S/c7-4-1-2-5(11-3-4)14-15(12,13)6(8,9)10/h1-3H
• InChIKey: AGZLPEKIEDZQBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoropyridin-2-yl trifluoromethanesulfonate
• IUPAC Traditional name: 5-fluoropyridin-2-yl trifluoromethanesulfonate
• Synonyms: 5-Fluoropyridin-2-yl trifluoromethanesulfonate

Database IDs

• CAS Number: 1310559-95-5
• PubChem SID: 180678133
• PubChem CID: 70701023

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.703443
• LogD (pH = 7.4): 2.7034433
• Log P: 2.7034433
• Molar Refractivity: 39.6148 cm^3
• Polarizability: 15.895481 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%